# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Aug  4 02:44:40 2022
#   Inital geometry file: a 172 line input string
#   Ligand name: (2R)-2-(5-fluoro-2-hydroxyphenyl)-2-{6-[4-(1-methylpiperidin-4-yl)phenyl]-1-oxo-1,3-dihydro-2H-isoindol-2-yl}-N-(1,3-thiazol-2-yl)acetamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN1CCC(CC1)c2ccc(cc2)c3ccc4CN([C@@H](C(=O)Nc5sccn5)c6cc(F)ccc6O)C(=O)c4c3
#
data_comp_list
loop_
_chem_comp.id
_chem_comp.three_letter_code
_chem_comp.name
_chem_comp.group
_chem_comp.number_atoms_all
_chem_comp.number_atoms_nh
_chem_comp.desc_level
_chem_comp.initial_date
_chem_comp.modified_date
_chem_comp.source
 VNS  VNS  "(2R)-2-(5-fluoro-2-hydroxyphenyl)-2-{6-[4-(1-methylpiperidin-4-yl)phenyl]-1-oxo-1,3-dihydro-2H-isoindol-2-yl}-N-(1,3-thiazol-2-yl)acetamide"
  ligand  69  40  .  2022-08-11  2022-08-11
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_VNS
loop_
_chem_comp_atom.comp_id
_chem_comp_atom.atom_id
_chem_comp_atom.type_symbol
_chem_comp_atom.type_energy
_chem_comp_atom.charge
_chem_comp_atom.partial_charge
_chem_comp_atom.x
_chem_comp_atom.y
_chem_comp_atom.z
 VNS  O01  O  O     0  -0.422  19.8082  -29.4005  -17.2458
 VNS  C02  C  C     0   0.549  20.9167  -29.7861  -17.5487
 VNS  C04  C  CR5   0   0.298  22.0688  -28.1645  -16.1741
 VNS  C06  C  CR15  0  -0.019  22.9453  -26.6524  -14.8644
 VNS  C07  C  CR15  0  -0.511  21.6426  -26.3848  -14.6129
 VNS  C09  C  CH1   0  -0.313  21.1609  -30.9600  -18.4975
 VNS  C11  C  CR5   0   0.565  19.5393  -30.5482  -20.2785
 VNS  C12  C  CR56  0  -0.050  18.2206  -31.0912  -20.6497
 VNS  C13  C  CR16  0  -0.362  17.4129  -30.7552  -21.7206
 VNS  C14  C  CR6   0   0.088  16.2064  -31.4329  -21.8846
 VNS  C16  C  CR16  0  -0.291  15.1790  -29.8313  -23.5091
 VNS  C18  C  CR6   0   0.190  13.6728  -30.5725  -25.2544
 VNS  C19  C  CH1   0  -0.338  12.8151  -30.2868  -26.4582
 VNS  C20  C  CH2   0  -0.429  11.7417  -29.2248  -26.1959
 VNS  C21  C  CH2   0  -0.317  10.9316  -28.9665  -27.4662
 VNS  C24  C  CH2   0  -0.317  12.7628  -29.5817  -28.8723
 VNS  C25  C  CH2   0  -0.425  13.6601  -29.8753  -27.6700
 VNS  C15  C  CR6   0   0.069  15.3259  -31.1351  -23.0319
 VNS  C17  C  CR16  0  -0.305  14.3703  -29.5576  -24.5996
 VNS  C26  C  CR16  0  -0.324  13.8185  -31.8707  -24.7745
 VNS  C27  C  CR16  0  -0.289  14.6299  -32.1511  -23.6852
 VNS  C28  C  CR16  0  -0.295  15.8527  -32.4157  -20.9481
 VNS  C29  C  CR16  0  -0.301  16.6710  -32.7457  -19.8774
 VNS  C30  C  CR56  0   0.074  17.8713  -32.0716  -19.7383
 VNS  C31  C  CH2   0  -0.272  18.9580  -32.2218  -18.7214
 VNS  C33  C  CR6   0   0.006  21.7342  -32.1683  -17.7897
 VNS  C34  C  CR16  0  -0.445  21.5651  -32.3524  -16.4200
 VNS  C35  C  CR6   0   0.533  22.1205  -33.4522  -15.8037
 VNS  C37  C  CR16  0  -0.402  22.8440  -34.3921  -16.5096
 VNS  C38  C  CR16  0  -0.323  22.9880  -34.2298  -17.8760
 VNS  C39  C  CR6   0   0.340  22.4292  -33.1336  -18.5273
 VNS  F36  F  F     0  -0.316  21.9516  -33.6107  -14.4808
 VNS  N03  N  NH1   0  -0.677  22.0458  -29.2036  -17.0763
 VNS  N05  N  N     0  -0.416  23.1837  -27.6650  -15.7506
 VNS  N10  N  NR5   0  -0.519  19.9593  -31.2899  -19.2112
 VNS  N22  N  NT    0  -0.392  11.7353  -28.5866  -28.6157
 VNS  O32  O  O     0  -0.456  20.1580  -29.6374  -20.7943
 VNS  O40  O  OH1   0  -0.623  22.6195  -33.0523  -19.8610
 VNS  S08  S  S2    0   0.231  20.6367  -27.4425  -15.5280
 VNS  H1   H  HCR5  0   0.272  23.7811  -26.1309  -14.4206
 VNS  H2   H  HCR5  0   0.302  21.2241  -25.6385  -13.9568
 VNS  H3   H  HCH1  0   0.321  21.8930  -30.6056  -19.2346
 VNS  H4   H  HCR6  0   0.260  17.7310  -30.0022  -22.4313
 VNS  H5   H  HCR6  0   0.251  15.6887  -29.0138  -23.0138
 VNS  H6   H  HCH1  0   0.233  12.2955  -31.2159  -26.7254
 VNS  H7   H  HCH2  0   0.225  12.2065  -28.2948  -25.8556
 VNS  H8   H  HCH2  0   0.235  11.0737  -29.5520  -25.3951
 VNS  H9   H  HCH2  0   0.234  10.1832  -28.1906  -27.2870
 VNS  H10  H  HCH2  0   0.223  10.3820  -29.8791  -27.7246
 VNS  H11  H  HCH3  0   0.229  11.4303  -26.5367  -28.3920
 VNS  H12  H  HCH3  0   0.198  12.9767  -27.0605  -27.7232
 VNS  H13  H  HCH3  0   0.229  12.7500  -26.9780  -29.4701
 VNS  H14  H  HCH2  0   0.223  12.2661  -30.5114  -29.1738
 VNS  H15  H  HCH2  0   0.234  13.3634  -29.2582  -29.7260
 VNS  H16  H  HCH2  0   0.234  14.3640  -30.6723  -27.9229
 VNS  H17  H  HCH2  0   0.224  14.2626  -28.9966  -27.4182
 VNS  H18  H  HCR6  0   0.248  14.2823  -28.5325  -24.9401
 VNS  H19  H  HCR6  0   0.247  13.2961  -32.6826  -25.2674
 VNS  H20  H  HCR6  0   0.250  14.7368  -33.1784  -23.3586
 VNS  H21  H  HCR6  0   0.263  14.9053  -32.9295  -21.0535
 VNS  H22  H  HCR6  0   0.261  16.3668  -33.5104  -19.1743
 VNS  H23  H  HCH2  0   0.281  18.6178  -31.9561  -17.7169
 VNS  H24  H  HCH2  0   0.280  19.3431  -33.2434  -18.6820
 VNS  H25  H  HCR6  0   0.287  21.0015  -31.6462  -15.8224
 VNS  H26  H  HCR6  0   0.286  23.2787  -35.2464  -16.0075
 VNS  H27  H  HCR6  0   0.280  23.5353  -34.9644  -18.4525
 VNS  H28  H  HNH1  0   0.435  22.9535  -29.5437  -17.3677
 VNS  H30  H  HOH1  0   0.484  21.9309  -32.5366  -20.2945
 VNS  C23  C  CH3   0  -0.525  12.2549  -27.2377  -28.5324

loop_
_chem_comp_bond.comp_id
_chem_comp_bond.atom_id_1
_chem_comp_bond.atom_id_2
_chem_comp_bond.type
_chem_comp_bond.value_dist
_chem_comp_bond.value_dist_esd
_chem_comp_bond.value_dist_neutron
 VNS  C24  N22  single    1.453  0.020  1.453
 VNS  C24  C25  single    1.529  0.020  1.529
 VNS  N22  C23  single    1.448  0.020  1.448
 VNS  N22  C21  single    1.453  0.020  1.453
 VNS  C25  C19  single    1.533  0.020  1.533
 VNS  C21  C20  single    1.529  0.020  1.529
 VNS  C19  C20  single    1.533  0.020  1.533
 VNS  C19  C18  single    1.505  0.020  1.505
 VNS  C18  C26  aromatic  1.392  0.020  1.392
 VNS  C18  C17  aromatic  1.395  0.020  1.395
 VNS  C26  C27  aromatic  1.387  0.020  1.387
 VNS  C17  C16  aromatic  1.385  0.020  1.385
 VNS  C27  C15  aromatic  1.394  0.020  1.394
 VNS  C16  C15  aromatic  1.396  0.020  1.396
 VNS  C15  C14  single    1.477  0.020  1.477
 VNS  C14  C13  aromatic  1.394  0.020  1.394
 VNS  C14  C28  aromatic  1.403  0.020  1.403
 VNS  C13  C12  aromatic  1.383  0.020  1.383
 VNS  C28  C29  aromatic  1.387  0.020  1.387
 VNS  O32  C11  double    1.216  0.020  1.216
 VNS  C12  C11  single    1.474  0.020  1.474
 VNS  C12  C30  aromatic  1.383  0.020  1.383
 VNS  C11  N10  single    1.366  0.020  1.366
 VNS  C29  C30  aromatic  1.384  0.020  1.384
 VNS  O40  C39  single    1.350  0.020  1.350
 VNS  C30  C31  single    1.496  0.020  1.496
 VNS  N10  C31  single    1.453  0.020  1.453
 VNS  N10  C09  single    1.436  0.020  1.436
 VNS  C39  C38  aromatic  1.392  0.020  1.392
 VNS  C39  C33  aromatic  1.400  0.020  1.400
 VNS  C09  C33  single    1.513  0.020  1.513
 VNS  C09  C02  single    1.529  0.020  1.529
 VNS  C38  C37  aromatic  1.383  0.020  1.383
 VNS  C33  C34  aromatic  1.392  0.020  1.392
 VNS  C02  N03  single    1.355  0.020  1.355
 VNS  C02  O01  double    1.212  0.020  1.212
 VNS  N03  C04  single    1.376  0.020  1.376
 VNS  C37  C35  aromatic  1.380  0.020  1.380
 VNS  C34  C35  aromatic  1.378  0.020  1.378
 VNS  C04  N05  aromatic  1.293  0.020  1.293
 VNS  C04  S08  aromatic  1.729  0.020  1.729
 VNS  C35  F36  single    1.343  0.020  1.343
 VNS  N05  C06  aromatic  1.367  0.020  1.367
 VNS  S08  C07  aromatic  1.723  0.020  1.723
 VNS  C06  C07  aromatic  1.354  0.020  1.354
 VNS  C06  H1   single    0.930  0.020  1.080
 VNS  C07  H2   single    0.930  0.020  1.080
 VNS  C09  H3   single    0.970  0.020  1.090
 VNS  C13  H4   single    0.930  0.020  1.080
 VNS  C16  H5   single    0.930  0.020  1.080
 VNS  C19  H6   single    0.970  0.020  1.090
 VNS  C20  H7   single    0.970  0.020  1.090
 VNS  C20  H8   single    0.970  0.020  1.090
 VNS  C21  H9   single    0.970  0.020  1.090
 VNS  C21  H10  single    0.970  0.020  1.090
 VNS  C23  H11  single    0.970  0.020  1.090
 VNS  C23  H12  single    0.970  0.020  1.090
 VNS  C23  H13  single    0.970  0.020  1.090
 VNS  C24  H14  single    0.970  0.020  1.090
 VNS  C24  H15  single    0.970  0.020  1.090
 VNS  C25  H16  single    0.970  0.020  1.090
 VNS  C25  H17  single    0.970  0.020  1.090
 VNS  C17  H18  single    0.930  0.020  1.080
 VNS  C26  H19  single    0.930  0.020  1.080
 VNS  C27  H20  single    0.930  0.020  1.080
 VNS  C28  H21  single    0.930  0.020  1.080
 VNS  C29  H22  single    0.930  0.020  1.080
 VNS  C31  H23  single    0.970  0.020  1.090
 VNS  C31  H24  single    0.970  0.020  1.090
 VNS  C34  H25  single    0.930  0.020  1.080
 VNS  C37  H26  single    0.930  0.020  1.080
 VNS  C38  H27  single    0.930  0.020  1.080
 VNS  N03  H28  single    0.860  0.020  1.020
 VNS  O40  H30  single    0.850  0.020  0.980

loop_
_chem_comp_angle.comp_id
_chem_comp_angle.atom_id_1
_chem_comp_angle.atom_id_2
_chem_comp_angle.atom_id_3
_chem_comp_angle.value_angle
_chem_comp_angle.value_angle_esd
 VNS  N03  C02  C09  114.40  3.000
 VNS  N03  C02  O01  122.55  3.000
 VNS  C09  C02  O01  123.05  3.000
 VNS  S08  C04  N05  115.49  3.000
 VNS  S08  C04  N03  123.12  3.000
 VNS  N05  C04  N03  121.38  3.000
 VNS  H1   C06  N05  119.28  3.000
 VNS  H1   C06  C07  124.94  3.000
 VNS  N05  C06  C07  115.78  3.000
 VNS  H2   C07  S08  121.44  3.000
 VNS  H2   C07  C06  128.57  3.000
 VNS  S08  C07  C06  109.99  3.000
 VNS  H3   C09  N10  107.37  3.000
 VNS  H3   C09  C33  108.62  3.000
 VNS  N10  C09  C33  111.48  3.000
 VNS  H3   C09  C02  105.98  3.000
 VNS  C33  C09  C02  112.54  3.000
 VNS  N10  C09  C02  110.56  3.000
 VNS  O32  C11  N10  125.57  3.000
 VNS  N10  C11  C12  105.78  3.000
 VNS  O32  C11  C12  128.65  3.000
 VNS  C30  C12  C13  122.34  3.000
 VNS  C30  C12  C11  108.73  3.000
 VNS  C13  C12  C11  128.92  3.000
 VNS  H4   C13  C14  121.01  3.000
 VNS  H4   C13  C12  120.37  3.000
 VNS  C14  C13  C12  118.60  3.000
 VNS  C28  C14  C15  120.64  3.000
 VNS  C28  C14  C13  118.71  3.000
 VNS  C15  C14  C13  120.64  3.000
 VNS  H5   C16  C17  119.05  3.000
 VNS  H5   C16  C15  119.94  3.000
 VNS  C17  C16  C15  121.00  3.000
 VNS  C26  C18  C17  117.68  3.000
 VNS  C17  C18  C19  121.48  3.000
 VNS  C26  C18  C19  120.82  3.000
 VNS  H6   C19  C25  107.20  3.000
 VNS  H6   C19  C20  107.26  3.000
 VNS  C25  C19  C20  109.58  3.000
 VNS  H6   C19  C18  107.68  3.000
 VNS  C20  C19  C18  113.18  3.000
 VNS  C25  C19  C18  111.65  3.000
 VNS  H8   C20  H7   106.64  3.000
 VNS  H8   C20  C21  109.60  3.000
 VNS  H7   C20  C21  109.87  3.000
 VNS  H8   C20  C19  110.25  3.000
 VNS  H7   C20  C19  110.17  3.000
 VNS  C21  C20  C19  110.24  3.000
 VNS  H10  C21  H9   106.64  3.000
 VNS  H10  C21  N22  107.97  3.000
 VNS  H9   C21  N22  108.83  3.000
 VNS  H10  C21  C20  108.72  3.000
 VNS  H9   C21  C20  110.28  3.000
 VNS  N22  C21  C20  114.11  3.000
 VNS  H15  C24  H14  106.57  3.000
 VNS  H15  C24  N22  108.89  3.000
 VNS  H14  C24  N22  108.00  3.000
 VNS  H15  C24  C25  110.41  3.000
 VNS  H14  C24  C25  108.63  3.000
 VNS  N22  C24  C25  114.06  3.000
 VNS  H17  C25  H16  106.50  3.000
 VNS  H17  C25  C24  110.48  3.000
 VNS  H16  C25  C24  109.64  3.000
 VNS  H17  C25  C19  109.69  3.000
 VNS  H16  C25  C19  110.00  3.000
 VNS  C24  C25  C19  110.46  3.000
 VNS  C27  C15  C16  117.90  3.000
 VNS  C16  C15  C14  121.11  3.000
 VNS  C27  C15  C14  120.99  3.000
 VNS  H18  C17  C18  120.01  3.000
 VNS  H18  C17  C16  118.80  3.000
 VNS  C18  C17  C16  121.19  3.000
 VNS  H19  C26  C27  119.19  3.000
 VNS  H19  C26  C18  119.44  3.000
 VNS  C27  C26  C18  121.37  3.000
 VNS  H20  C27  C26  119.09  3.000
 VNS  H20  C27  C15  120.04  3.000
 VNS  C26  C27  C15  120.85  3.000
 VNS  H21  C28  C29  118.57  3.000
 VNS  H21  C28  C14  119.21  3.000
 VNS  C29  C28  C14  122.22  3.000
 VNS  H22  C29  C30  121.51  3.000
 VNS  H22  C29  C28  120.24  3.000
 VNS  C30  C29  C28  118.26  3.000
 VNS  C31  C30  C29  130.52  3.000
 VNS  C31  C30  C12  109.61  3.000
 VNS  C29  C30  C12  119.87  3.000
 VNS  H24  C31  H23  107.69  3.000
 VNS  H24  C31  N10  111.66  3.000
 VNS  H23  C31  N10  111.61  3.000
 VNS  H24  C31  C30  112.00  3.000
 VNS  H23  C31  C30  111.97  3.000
 VNS  N10  C31  C30  101.95  3.000
 VNS  C39  C33  C34  119.18  3.000
 VNS  C34  C33  C09  121.31  3.000
 VNS  C39  C33  C09  119.50  3.000
 VNS  H25  C34  C35  118.91  3.000
 VNS  H25  C34  C33  121.31  3.000
 VNS  C35  C34  C33  119.78  3.000
 VNS  F36  C35  C37  119.29  3.000
 VNS  F36  C35  C34  118.96  3.000
 VNS  C37  C35  C34  121.75  3.000
 VNS  H26  C37  C38  120.60  3.000
 VNS  H26  C37  C35  120.73  3.000
 VNS  C38  C37  C35  118.67  3.000
 VNS  H27  C38  C39  119.22  3.000
 VNS  H27  C38  C37  119.94  3.000
 VNS  C39  C38  C37  120.84  3.000
 VNS  O40  C39  C38  116.95  3.000
 VNS  C38  C39  C33  119.73  3.000
 VNS  O40  C39  C33  123.31  3.000
 VNS  H28  N03  C04  115.31  3.000
 VNS  H28  N03  C02  120.15  3.000
 VNS  C04  N03  C02  124.53  3.000
 VNS  C06  N05  C04  110.38  3.000
 VNS  C31  N10  C11  113.57  3.000
 VNS  C31  N10  C09  123.81  3.000
 VNS  C11  N10  C09  121.40  3.000
 VNS  C24  N22  C23  113.23  3.000
 VNS  C23  N22  C21  113.36  3.000
 VNS  C24  N22  C21  110.59  3.000
 VNS  H30  O40  C39  112.10  3.000
 VNS  C07  S08  C04   88.36  3.000
 VNS  H13  C23  H12  107.23  3.000
 VNS  H13  C23  H11  107.48  3.000
 VNS  H12  C23  H11  107.34  3.000
 VNS  H13  C23  N22  109.57  3.000
 VNS  H12  C23  N22  115.36  3.000
 VNS  H11  C23  N22  109.55  3.000

loop_
_chem_comp_tor.comp_id
_chem_comp_tor.id
_chem_comp_tor.atom_id_1
_chem_comp_tor.atom_id_2
_chem_comp_tor.atom_id_3
_chem_comp_tor.atom_id_4
_chem_comp_tor.value_angle
_chem_comp_tor.value_angle_esd
_chem_comp_tor.period
 VNS  CONST_01  C07  C06  N05  C04     0.00   0.0  0
 VNS  CONST_02  C06  C07  S08  C04     0.00   0.0  0
 VNS  CONST_03  S08  C04  N05  C06     0.00   0.0  0
 VNS  CONST_04  N05  C04  S08  C07     0.00   0.0  0
 VNS  CONST_05  C15  C14  C13  C12   180.00   0.0  0
 VNS  CONST_06  C28  C14  C13  C12     0.00   0.0  0
 VNS  CONST_07  C28  C29  C30  C12     0.00   0.0  0
 VNS  CONST_10  C29  C28  C14  C13     0.00   0.0  0
 VNS  CONST_11  C29  C30  C12  C13     0.00   0.0  0
 VNS  CONST_12  C26  C27  C15  C14   180.00   0.0  0
 VNS  CONST_13  C17  C16  C15  C14   180.00   0.0  0
 VNS  CONST_14  C30  C12  C13  C14     0.00   0.0  0
 VNS  CONST_15  C30  C29  C28  C14     0.00   0.0  0
 VNS  CONST_16  C26  C18  C17  C16     0.00   0.0  0
 VNS  CONST_17  C26  C27  C15  C16     0.00   0.0  0
 VNS  CONST_19  C15  C27  C26  C18     0.00   0.0  0
 VNS  CONST_20  C15  C16  C17  C18     0.00   0.0  0
 VNS  CONST_21  C29  C28  C14  C15   180.00   0.0  0
 VNS  CONST_22  C27  C26  C18  C17     0.00   0.0  0
 VNS  CONST_23  C27  C15  C16  C17     0.00   0.0  0
 VNS  CONST_25  C37  C38  C39  C33     0.00   0.0  0
 VNS  CONST_26  C37  C35  C34  C33     0.00   0.0  0
 VNS  CONST_27  C38  C39  C33  C34     0.00   0.0  0
 VNS  CONST_28  C38  C37  C35  C34     0.00   0.0  0
 VNS  CONST_29  C39  C38  C37  C35     0.00   0.0  0
 VNS  CONST_30  C39  C33  C34  C35     0.00   0.0  0
 VNS  CONST_31  S08  C07  C06  N05     0.00   0.0  0
 VNS  CONST_32  C19  C18  C17  C16   180.00   0.0  0
 VNS  CONST_33  C27  C26  C18  C19   180.00   0.0  0
 VNS  CONST_34  C31  N10  C11  C12     0.00   0.0  0
 VNS  CONST_35  N03  C04  N05  C06   180.00   0.0  0
 VNS  CONST_36  N03  C04  S08  C07   180.00   0.0  0
 VNS  CONST_37  C38  C39  C33  C09   180.00   0.0  0
 VNS  CONST_38  C35  C34  C33  C09   180.00   0.0  0
 VNS  CONST_39  F36  C35  C34  C33   180.00   0.0  0
 VNS  CONST_40  O40  C39  C33  C34   180.00   0.0  0
 VNS  CONST_41  O40  C39  C38  C37   180.00   0.0  0
 VNS  CONST_42  F36  C35  C37  C38   180.00   0.0  0
 VNS  CONST_43  C12  C11  N10  C09   180.00   0.0  0
 VNS  CONST_44  O32  C11  N10  C31   180.00   0.0  0
 VNS  CONST_45  H1   C06  N05  C04   180.00   0.0  0
 VNS  CONST_46  H2   C07  S08  C04   180.00   0.0  0
 VNS  CONST_47  H4   C13  C12  C11     0.00   0.0  0
 VNS  CONST_48  H22  C29  C30  C12   180.00   0.0  0
 VNS  CONST_49  H21  C28  C14  C13   180.00   0.0  0
 VNS  CONST_50  H20  C27  C15  C14     0.00   0.0  0
 VNS  CONST_51  H5   C16  C15  C14     0.00   0.0  0
 VNS  CONST_52  H22  C29  C28  C14   180.00   0.0  0
 VNS  CONST_53  H20  C27  C15  C16   180.00   0.0  0
 VNS  CONST_54  H20  C27  C26  C18   180.00   0.0  0
 VNS  CONST_55  H5   C16  C17  C18   180.00   0.0  0
 VNS  CONST_56  H19  C26  C18  C19     0.00   0.0  0
 VNS  CONST_57  H18  C17  C18  C19     0.00   0.0  0
 VNS  CONST_58  H19  C26  C27  C15   180.00   0.0  0
 VNS  CONST_59  H18  C17  C16  C15   180.00   0.0  0
 VNS  CONST_60  H4   C13  C14  C15     0.00   0.0  0
 VNS  CONST_61  H21  C28  C14  C15     0.00   0.0  0
 VNS  CONST_62  H19  C26  C18  C17   180.00   0.0  0
 VNS  CONST_63  H18  C17  C18  C26   180.00   0.0  0
 VNS  CONST_64  H5   C16  C15  C27   180.00   0.0  0
 VNS  CONST_65  H4   C13  C14  C28   180.00   0.0  0
 VNS  CONST_66  H4   C13  C12  C30   180.00   0.0  0
 VNS  CONST_67  H21  C28  C29  C30   180.00   0.0  0
 VNS  CONST_68  H22  C29  C30  C31     0.00   0.0  0
 VNS  CONST_69  H27  C38  C39  C33   180.00   0.0  0
 VNS  CONST_70  H26  C37  C35  C34   180.00   0.0  0
 VNS  CONST_71  H27  C38  C37  C35   180.00   0.0  0
 VNS  CONST_72  H25  C34  C35  C37   180.00   0.0  0
 VNS  CONST_73  H26  C37  C38  C39   180.00   0.0  0
 VNS  CONST_74  H25  C34  C33  C39   180.00   0.0  0
 VNS  CONST_75  H2   C07  C06  N05   180.00   0.0  0
 VNS  CONST_76  H1   C06  C07  S08   180.00   0.0  0
 VNS  CONST_77  N05  C04  N03  C02   180.00   0.0  0
 VNS  CONST_78  S08  C04  N03  C02     0.00   0.0  0
 VNS  CONST_79  O32  C11  N10  C09     0.00   0.0  0
 VNS  CONST_80  H28  N03  C04  N05     0.00   0.0  0
 VNS  CONST_81  H28  N03  C04  S08   180.00   0.0  0
 VNS  CONST_82  C04  N03  C02  O01     0.00   0.0  0
 VNS  CONST_83  C09  C02  N03  C04   180.00   0.0  0
 VNS  CONST_84  H28  N03  C02  O01   180.00   0.0  0
 VNS  CONST_85  H28  N03  C02  C09     0.00   0.0  0
 VNS  Var_01    N22  C24  C25  C19    55.24  30.0  1
 VNS  Var_02    N22  C21  C20  C19   -55.67  30.0  1
 VNS  Var_03    C24  N22  C21  C20    55.23  30.0  1
 VNS  Var_04    C25  C24  N22  C21   -54.94  30.0  1
 VNS  Var_05    C23  N22  C21  C20   -73.18  30.0  1
 VNS  Var_06    C25  C24  N22  C23    73.54  30.0  1
 VNS  Var_07    H23  C31  N10  C11  -113.74  30.0  1
 VNS  Var_08    H24  C31  N10  C11   125.67  30.0  1
 VNS  Var_09    H23  C31  C30  C12   116.23  30.0  1
 VNS  Var_10    H24  C31  C30  C12  -122.69  30.0  1
 VNS  Var_11    H14  C24  C25  C19   -65.26  30.0  1
 VNS  Var_12    H15  C24  C25  C19   178.22  30.0  1
 VNS  Var_13    H9   C21  C20  C19  -178.52  30.0  1
 VNS  Var_14    H10  C21  C20  C19    64.89  30.0  1
 VNS  Var_15    H14  C24  N22  C21    65.92  30.0  1
 VNS  Var_16    H15  C24  N22  C21  -178.74  30.0  1
 VNS  Var_17    H9   C21  N22  C24   178.86  30.0  1
 VNS  Var_18    H10  C21  N22  C24   -65.75  30.0  1
 VNS  Var_19    H23  C31  C30  C29   -64.62  30.0  1
 VNS  Var_20    H24  C31  C30  C29    56.46  30.0  1
 VNS  Var_21    H16  C25  C24  N22   176.62  30.0  1
 VNS  Var_22    H17  C25  C24  N22   -66.31  30.0  1
 VNS  Var_23    H7   C20  C21  N22    65.93  30.0  1
 VNS  Var_24    H8   C20  C21  N22  -177.20  30.0  1
 VNS  Var_25    H23  C31  N10  C09    53.73  30.0  1
 VNS  Var_26    H24  C31  N10  C09   -66.86  30.0  1
 VNS  Var_27    H11  C23  N22  C21   -55.95  30.0  3
 VNS  Var_28    H12  C23  N22  C21    65.28  30.0  3
 VNS  Var_29    H13  C23  N22  C21  -173.63  30.0  3
 VNS  Var_30    H14  C24  N22  C23  -165.61  30.0  1
 VNS  Var_31    H15  C24  N22  C23   -50.26  30.0  1
 VNS  Var_32    H9   C21  N22  C23    50.46  30.0  1
 VNS  Var_33    H10  C21  N22  C23   165.85  30.0  1
 VNS  Var_34    H11  C23  N22  C24   177.03  30.0  3
 VNS  Var_35    H12  C23  N22  C24   -61.75  30.0  3
 VNS  Var_36    H13  C23  N22  C24    59.34  30.0  3

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 VNS  chir_01  C09  N10  C33  C02  positiv
 VNS  chir_02  C19  C25  C20  C18  positiv

loop_
_chem_comp_plane_atom.comp_id
_chem_comp_plane_atom.plane_id
_chem_comp_plane_atom.atom_id
_chem_comp_plane_atom.dist_esd
 VNS  plan-1  C04  0.020
 VNS  plan-1  C06  0.020
 VNS  plan-1  C07  0.020
 VNS  plan-1  N03  0.020
 VNS  plan-1  N05  0.020
 VNS  plan-1  S08  0.020
 VNS  plan-1  H1   0.020
 VNS  plan-1  H2   0.020
 VNS  plan-2  C14  0.020
 VNS  plan-2  C16  0.020
 VNS  plan-2  C18  0.020
 VNS  plan-2  C19  0.020
 VNS  plan-2  C15  0.020
 VNS  plan-2  C17  0.020
 VNS  plan-2  C26  0.020
 VNS  plan-2  C27  0.020
 VNS  plan-2  H5   0.020
 VNS  plan-2  H18  0.020
 VNS  plan-2  H19  0.020
 VNS  plan-2  H20  0.020
 VNS  plan-3  C09  0.020
 VNS  plan-3  C33  0.020
 VNS  plan-3  C34  0.020
 VNS  plan-3  C35  0.020
 VNS  plan-3  C37  0.020
 VNS  plan-3  C38  0.020
 VNS  plan-3  C39  0.020
 VNS  plan-3  F36  0.020
 VNS  plan-3  O40  0.020
 VNS  plan-3  H25  0.020
 VNS  plan-3  H26  0.020
 VNS  plan-3  H27  0.020
 VNS  plan-4  O01  0.020
 VNS  plan-4  C02  0.020
 VNS  plan-4  C04  0.020
 VNS  plan-4  C09  0.020
 VNS  plan-4  N03  0.020
 VNS  plan-4  H28  0.020
 VNS  plan-5  C09  0.020
 VNS  plan-5  C11  0.020
 VNS  plan-5  C12  0.020
 VNS  plan-5  C13  0.020
 VNS  plan-5  C14  0.020
 VNS  plan-5  C15  0.020
 VNS  plan-5  C28  0.020
 VNS  plan-5  C29  0.020
 VNS  plan-5  C30  0.020
 VNS  plan-5  C31  0.020
 VNS  plan-5  N10  0.020
 VNS  plan-5  O32  0.020
 VNS  plan-5  H4   0.020
 VNS  plan-5  H21  0.020
 VNS  plan-5  H22  0.020

